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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:26:39 UTC
Update Date2021-09-24 00:26:39 UTC
HMDB IDHMDB0303241
Secondary Accession NumbersNone
Metabolite Identification
Common NameIron linoleate
DescriptionIron linoleate belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review a significant number of articles have been published on Iron linoleate.
Structure
Thumb
Synonyms
ValueSource
Iron linoleic acidGenerator
Chemical FormulaC36H62FeO4
Average Molecular Weight614.733
Monoisotopic Molecular Weight614.399746
IUPAC Nameλ²-iron(2+) ion bis((9Z,12Z)-octadeca-9,12-dienoate)
Traditional Nameλ²-iron(2+) ion bis(α-linoleic acid)
CAS Registry NumberNot Available
SMILES
[Fe++].[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC([O-])=O.[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC([O-])=O
InChI Identifier
InChI=1S/2C18H32O2.Fe/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*7-6-,10-9-;
InChI KeyZSQBPVSZJOFMEE-GRVYQHKQSA-L
Chemical Taxonomy
Description Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassLineolic acids and derivatives
Direct ParentLineolic acids and derivatives
Alternative Parents
Substituents
  • Octadecanoid
  • Long-chain fatty acid
  • Fatty acid
  • Unsaturated fatty acid
  • Straight chain fatty acid
  • Carboxylic acid salt
  • Organic transition metal salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+265.3632859911
AllCCS[M+H-H2O]+264.5332859911
AllCCS[M+Na]+266.30632859911
AllCCS[M+NH4]+266.09932859911
AllCCS[M-H]-239.92732859911
AllCCS[M+Na-2H]-245.032859911
AllCCS[M+HCOO]-250.68932859911

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009628
KNApSAcK IDNot Available
Chemspider ID23353115
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25122299
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available